(6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one

C29H35N3O3 — CID 122600924

IUPAC(6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(C)ccc4[nH]3)C[C@@H]2CC2CCCCC2)c1
InChIInChI=1S/C29H35N3O3/c1-20-11-12-26-23(13-20)16-27(30-26)29(34)31-18-24(14-21-7-4-3-5-8-21)32(28(33)19-31)17-22-9-6-10-25(15-22)35-2/h6,9-13,15-16,21,24,30H,3-5,7-8,14,17-19H2,1-2H3/t24-/m0/s1
InChIKeyWENLIONZHRXCGB-DEOSSOPVSA-N
MW473.62 g/mol
LogP5.31
Rot. Bonds6

About (6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one

(6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600924) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is (6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600924
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name(6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(C)ccc4[nH]3)C[C@@H]2CC2CCCCC2)c1
InChIInChI=1S/C29H35N3O3/c1-20-11-12-26-23(13-20)16-27(30-26)29(34)31-18-24(14-21-7-4-3-5-8-21)32(28(33)19-31)17-22-9-6-10-25(15-22)35-2/h6,9-13,15-16,21,24,30H,3-5,7-8,14,17-19H2,1-2H3/t24-/m0/s1
InChIKeyWENLIONZHRXCGB-DEOSSOPVSA-N
XLogP5.31
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one with MolForge

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Related Compounds

(6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122589546
(6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
CID 122600810
(6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600462
2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione
CID 155515591
(6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600652
(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one
CID 122600756
(6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122589529
(6S)-1-benzyl-6-[[cyclohexyl(methyl)amino]methyl]-4-(4-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600442
(6S)-6-benzyl-4-[4-(cyclopropylmethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122600841
(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methylpyridine-3-carbonyl)piperazin-2-one
CID 122600835
(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 155534907
methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45165338

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one (CID 122600924) is (6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one is COc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(C)ccc4[nH]3)C[C@@H]2CC2CCCCC2)c1.
What is the InChIKey of (6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is WENLIONZHRXCGB-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-20-11-12-26-23(13-20)16-27(30-26)29(34)31-18-24(14-21-7-4-3-5-8-21)32(28(33)19-31)17-22-9-6-10-25(15-22)35-2/h6,9-13,15-16,21,24,30H,3-5,7-8,14,17-19H2,1-2H3/t24-/m0/s1.
What are the key properties of (6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 473.62 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).